近年来，基于碳的二维（2D）材料作为各种抗癌治疗药物的载体越来越受欢迎，这可以通过直接将药物应用于预定的肿瘤细胞来减少重要的副作用。在本研究中，通过第一性原理密度泛函理论模拟，我们研究了著名的癌症化疗药物巯基嘌呤（MC）在2D γ-石墨炔（GYN）单层上的吸附特性。通过分析几何和电子特性，我们可以总结出MC与原始GYN的相互作用很弱，具有-0.15 eV的较小吸附能量，这对潜在应用来说太低了。因此，我们使用生物相容金属（如Al，Ag和Cu）装饰GYN单层以触发吸附能力。相比原始情况，Al和Cu装饰的GYN提供了改进的向MC吸附能力。通过创建酸性环境来检查这些金属装饰系统中的药物释放，还使用从头算分子动力学模拟评估了药物从系统中的脱附温度。计算证明，Al装饰的GYN是MC药物传递的潜在载体，因为其具有有利的-0.63 eV吸附能，0.17e电荷转移和270 K以上的脱附温度。当前的研究将促进对其他低维碳材料用于药物传递应用的研究。

In recent years, carbon-based two-dimensional (2D) materials have gained popularity as the carriers of various anticancer therapy drugs, which could reduce the crucial side effects by directly applying the drugs to the intended tumor cells. In this study, through first-principles density functional theory simulations, we have investigated the adsorption properties of a famous cancer chemotherapy drug called mercaptopurine (MC) on a 2D γ-graphyne (GYN) monolayer. Analyzing the geometric and electronic properties, we can summarize that the MC interaction with the pristine GYN is weak, with a small adsorption energy of -0.15 eV, which is too low for potential applications. Therefore, we have decorated the GYN monolayer with biocompatible metals such as Al, Ag, and Cu to trigger the adsorption capacity. The Al- and Cu-decorated GYN offered improved adsorption towards MC compared to the pristine case. The drug release from these metal-decorated systems was examined by creating an acidic environment. In addition, the desorption temperature of the drug from the system was also evaluated using ab initio molecular dynamics simulations. The calculations demonstrated that the Al-decorated GYN is a potential vehicle for MC drug delivery because of the favourable adsorption energy of -0.63 eV, charge transfer of 0.17e and desorption temperature above 270 K. The current research will stimulate the investigation of other low-dimensional carbon materials for drug-delivery applications.